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CHEMBLOCK-ZINC00612652

 MMsINC code: MMs00505647
Type: Tautomer
Formula: C9H13N7
SMILES:   n1c(nc(nc1N)N)CCn1ccnc1C
InChI:   InChI=1/C9H13N7/c1-6-12-3-5-16(6)4-2-7-13-8(10)15-9(11)14-7/h3,5H,2,4H2,1H3,(H4,10,11,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-59.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.252 g/mol  logS: -1.24715  SlogP: 0.04999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334949  Sterimol/B1: 2.50005  Sterimol/B2: 2.61737  Sterimol/B3: 2.83177
  Sterimol/B4: 6.46157  Sterimol/L: 13.0583 
 
 Surface and Volume Properties
  Accessible surface: 448.37  Positive charged surface: 335.489  Negative charged surface: 112.881  Volume: 205.375
  Hydrophobic surface: 210.191  Hydrophilic surface: 238.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00505646
CHEMBLOCK-ZINC00612652